(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid

C40H47FNO5PSi — CID 54269271

About (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid (PubChem CID 54269271) has the molecular formula C40H47FNO5PSi and a molecular weight of 699.88 g/mol. Its IUPAC name is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid
• PubChem CID: 54269271
• Molecular Formula: C40H47FNO5PSi
• Molecular Weight: 699.88 g/mol
• Exact Mass: 699.29
• IUPAC Name: (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid
• SMILES: COP(=O)(CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H47FNO5PSi/c1-29(2)42-36-20-14-13-19-35(36)39(30-21-23-31(41)24-22-30)37(42)25-26-48(45,46-6)28-32(27-38(43)44)47-49(40(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-24,29,32H,25-28H2,1-6H3,(H,43,44)/t32-,48?/m0/s1
• InChIKey: RIZUDUJDOGQQEN-CKYSKPARSA-N
• XLogP: 8.92
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.88
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid?

The IUPAC name of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid (CID 54269271) is (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid.

What is the SMILES notation for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid?

The canonical SMILES for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid is COP(=O)(CCc1c(-c2ccc(F)cc2)c2ccccc2n1C(C)C)C[C@H](CC(=O)O)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid?

The InChIKey is RIZUDUJDOGQQEN-CKYSKPARSA-N. The full InChI is InChI=1S/C40H47FNO5PSi/c1-29(2)42-36-20-14-13-19-35(36)39(30-21-23-31(41)24-22-30)37(42)25-26-48(45,46-6)28-32(27-38(43)44)47-49(40(3,4)5,33-15-9-7-10-16-33)34-17-11-8-12-18-34/h7-24,29,32H,25-28H2,1-6H3,(H,43,44)/t32-,48?/m0/s1.

What are the key properties of (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid?

(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid has a molecular weight of 699.88 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]ethyl-methoxyphosphoryl]butanoic acid is sourced from PubChem (CID 54269271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).